7-(2-ethoxyethyl)-8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-(2-ethoxyethyl)-8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-(2-ethoxyethyl)-8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-(2-ethoxyethyl)-8-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methylpurine-2,6-dione IUPAC Name: 7-(2-ethoxyethyl)-8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-(2-ethoxyethyl)-8-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-3-methyl-xanthine Formula: C21H28FN6O3+ MolecularWeight: 431.483823

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

Isomeric SMILES

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4F)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H27FN6O3/c1-3-31-13-12-28-17-18(25(2)21(30)24-19(17)29)23-20(28)27-10-8-26(9-11-27)14-15-6-4-5-7-16(15)22/h4-7H,3,8-14H2,1-2H3,(H,24,29,30)/p+1